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CAS Number: 1571-08-0
SMILES : O=Cc(ccc(c1)C(=O)OC)c1
CHEM : Benzoic acid, 4-formyl-, methyl ester
MOL FOR: C9 H8 O3
MOL WT : 164.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0108 (Modified Grain method)
VP (Pa, 25 deg C) : 1.44 (Modified Grain method)
Subcooled liquid VP: 0.0148 mm Hg (25 deg C, Mod-Grain method)
: 1.98 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3136
log Kow used: 1.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11876 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.65E-008 atm-m3/mole (8.77E-003 Pa-m3/mole)
Group Method: 9.52E-008 atm-m3/mole (9.64E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.439E-007 atm-m3/mole (7.537E-002 Pa-m3/mole)
VP: 0.0108 mm Hg (source: MPBPVP)
WS: 3.14E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.55 (KowWin est)
Log Kaw used: -5.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1282
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9989 (weeks )
Biowin4 (Primary Survey Model) : 4.0365 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0122
Biowin6 (MITI Non-Linear Model): 0.9700
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6692
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.97 Pa (0.0148 mm Hg)
Log Koa (Koawin est ): 7.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E-006
Octanol/air (Koa) model: 2.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.49E-005
Mackay model : 0.000122
Octanol/air (Koa) model: 0.000197
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.4133 E-12 cm3/molecule-sec
Half-Life = 0.614 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.83E-005 (Junge-Pankow, Mackay avg)
0.000197 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 30.73 L/kg (Kow method)
Log Koc: 1.488 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.356E-001 L/mol-sec
Kb Half-Life at pH 8: 23.905 days
Kb Half-Life at pH 7: 239.046 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.687 (BCF = 4.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1142 days (HL = 0.07687 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.544 (BCF = 3.502)
Log BAF Arnot-Gobas method (upper trophic) = 0.544 (BAF = 3.502)
log Kow used: 1.55 (estimated)
Volatilization from Water:
Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7881 hours (328.4 days)
Half-Life from Model Lake : 8.608E+004 hours (3587 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.898 14.7 1000
Water 35.6 360 1000
Soil 63.4 720 1000
Sediment 0.0802 3.24e+003 0
Persistence Time: 462 hr